3-[5-(propan-2-yloxy)piperidin-3-yl]propanoic acid

• ChemBase ID: 249037
• Molecular Formular: C11H21NO3
• Molecular Mass: 215.28934
• Monoisotopic Mass: 215.15214354
• SMILES: N1CC(OC(C)C)CC(CCC(=O)O)C1
• Canonical SMILES: CC(OC1CNCC(C1)CCC(=O)O)C
• InChI: InChI=1S/C11H21NO3/c1-8(2)15-10-5-9(6-12-7-10)3-4-11(13)14/h8-10,12H,3-7H2,1-2H3,(H,13,14)
• InChIKey: LUXONEWMSJENFQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[5-(propan-2-yloxy)piperidin-3-yl]propanoic acid
• IUPAC Traditional name: 3-(5-isopropoxypiperidin-3-yl)propanoic acid
• Synonyms: 3-[5-(propan-2-yloxy)piperidin-3-yl]propanoic acid

Database IDs

• PubChem SID: 164304947
• PubChem CID: 71758648

CALCULATED PROPERTIES

• Acid pKa: 4.536292
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.5747483
• LogD (pH = 7.4): -1.5398854
• Log P: -1.539691
• Molar Refractivity: 57.4545 cm^3
• Polarizability: 23.008774 Å^3
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.551

Product Information

• Purity: 95%